#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006216.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006216
loop_
_publ_author_name
'Parvez, Masood'
'Mesher, Shaun T. E. '
'Clark, Peter D. '
_publ_section_title
;trans-[2,3-Bis(methylthio)hexane-S,S']dichlorozinc(II),
 trans-[1,2-Bis(methylthio)cyclohexane-S,S']dichlorozinc(II)
 and
 cis-[5,6-Bis(methylthio)-1,3-cycloheptadiene-S,S']dichlorozinc(II)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              681
_journal_page_last               685
_journal_paper_doi               10.1107/S0108270197002631
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C8 H16 Cl2 S2 Zn'
_chemical_formula_iupac          '[Zn Cl2 (C8 H16 S2)]'
_chemical_formula_moiety         'C8 H16 Cl2 S2 Zn'
_chemical_formula_structural     'C8 H16 Cl2 S2 Zn'
_chemical_formula_sum            'C8 H16 Cl2 S2 Zn'
_chemical_formula_weight         312.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.690(10)
_cell_angle_beta                 92.310(10)
_cell_angle_gamma                98.630(10)
_cell_formula_units_Z            4
_cell_length_a                   12.325(2)
_cell_length_b                   13.196(2)
_cell_length_c                   8.5350(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    200
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      10.0
_cell_volume                     1302.1(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1994)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  ' SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      200
_diffrn_measurement_device       ' Rigaku AFC-6S'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           ' Mo K\a '
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6289
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        0.42
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.575
_exptl_absorpt_correction_T_max  0.291
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type
' empirical (North, Phillips & Mathews, 1968) '
_exptl_absorpt_process_details   ' ψ-scan (3 reflections ) '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.48
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.999
_refine_ls_goodness_of_fit_obs   0.998
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_obs          .029
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0139P)²+1.9227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.214
_refine_ls_wR_factor_obs         .060
_reflns_number_observed          3887
_reflns_number_total             5997
_reflns_observed_criterion       'F > 4.0\s(F)'
_cod_data_source_file            fg1260.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0139P)^2^+1.9227P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0139P)^2^+1.9227P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1302.1(4)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               2006216
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Zn(1) .09577(3) .38108(3) .49093(5) .03262(10) Uani d . 1 . Zn
Zn(2) -.34662(3) .07212(3) .35691(5) .03431(11) Uani d . 1 . Zn
Cl(1) .25640(8) .44141(8) .41950(14) .0539(3) Uani d . 1 . Cl
Cl(2) -.06152(7) .37297(7) .35130(11) .0398(2) Uani d . 1 . Cl
Cl(3) -.42199(9) -.09918(8) .24227(13) .0535(3) Uani d . 1 . Cl
Cl(4) -.23958(8) .12059(8) .58907(11) .0425(2) Uani d . 1 . Cl
S(1) .0793(2) .41453(14) .7790(2) .0334(4) Uani d P .893(5) 1 S
S(2) .09943(7) .18992(7) .46669(10) .0324(2) Uani d . 1 . S
S(3) -.4828(2) .1830(2) .3721(3) .0354(4) Uani d P .771(4) 1 S
S(4) -.26156(7) .13731(7) .14809(11) .0349(2) Uani d . 1 . S
C(1) -.0711(3) .4001(3) .7799(5) .0491(10) Uani d . 1 . C
C(2) .2431(3) .1808(4) .4602(6) .0584(12) Uani d . 1 . C
C(3) .1135(4) .2918(3) .8096(4) .0362(10) Uani d P .893(5) 1 C
C(4) .0654(4) .1877(3) .6698(4) .0277(9) Uani d P .893(5) 1 C
C(5) .0975(4) .0888(4) .7056(5) .0345(11) Uani d P .893(5) 1 C
C(6) .0603(5) .0818(4) .8699(6) .0540(15) Uani d P .893(5) 1 C
C(7) .1093(6) .1831(4) 1.0084(6) .073(2) Uani d P .893(5) 1 C
C(8) .0788(5) .2824(4) .9764(6) .061(2) Uani d P .893(5) 1 C
C(9) -.4348(4) .2951(3) .5643(5) .0613(12) Uani d . 1 . C
C(10) -.3259(4) .0379(3) -.0417(4) .0501(10) Uani d . 1 . C
C(11) -.4475(3) .2386(3) .2045(5) .0297(9) Uani d P .771(4) 1 C
C(12) -.3245(3) .2567(4) .1813(6) .0282(9) Uani d P .771(4) 1 C
C(13) -.3036(8) .3035(7) .0400(12) .037(2) Uani d P .771(4) 1 C
C(14) -.3532(6) .4055(5) .0638(7) .053(2) Uani d P .771(4) 1 C
C(15) -.4749(4) .3852(4) .0819(7) .0496(13) Uani d P .771(4) 1 C
C(16) -.4962(4) .3420(4) .2264(7) .0451(14) Uani d P .771(4) 1 C
S(1A) .0453(14) .4047(15) .772(2) .0334(4) Uani d P .107(5) 2 S
C(3A) .034(3) .269(2) .792(3) .0362(10) Uani d PD .107(5) 2 C
C(4A) .118(2) .207(2) .704(3) .0277(9) Uani d PD .107(5) 2 C
C(5A) .115(4) .100(2) .732(4) .0345(11) Uani d PD .107(5) 2 C
C(6A) .118(3) .108(3) .912(4) .0540(15) Uani d PD .107(5) 2 C
C(7A) .032(3) .169(3) .999(4) .073(2) Uani d PD .107(5) 2 C
C(8A) .037(4) .277(3) .972(3) .061(2) Uani d PD .107(5) 2 C
S(3A) -.4629(7) .2161(6) .3872(11) .0354(4) Uani d P .229(4) 2 S
C(11A) -.3874(11) .2997(9) .2776(13) .0297(9) Uani d PD .229(4) 2 C
C(12A) -.3590(13) .2336(9) .1126(16) .0282(9) Uani d PD .229(4) 2 C
C(13A) -.307(2) .3012(18) .014(3) .047(11) Uani d PD .229(4) 2 C
C(14A) -.370(2) .3878(15) .0030(19) .053(2) Uani d PD .229(4) 2 C
C(15A) -.3985(14) .4536(9) .1683(19) .0496(13) Uani d PD .229(4) 2 C
C(16A) -.4543(13) .3839(11) .263(2) .0451(14) Uani d PD .229(4) 2 C
H(11) -.0947 .4619 .7644 .081(4) Uiso calc R 1 1 H
H(12) -.0918 .3932 .8828 .081(4) Uiso calc R 1 1 H
H(13) -.1047 .3375 .6931 .081(4) Uiso calc R 1 1 H
H(21) .2527 .1092 .4508 .081(4) Uiso calc R 1 . H
H(22) .2829 .2293 .5587 .081(4) Uiso calc R 1 . H
H(23) .2696 .1992 .3677 .081(4) Uiso calc R 1 . H
H(3) .1914 .2981 .8141 .057(4) Uiso calc PR .893(5) 1 H
H(4) -.0125 .1803 .6686 .057(4) Uiso calc PR .893(5) 1 H
H(5A) .0646 .0253 .6199 .057(4) Uiso calc PR .893(5) 1 H
H(5B) .1752 .0931 .7076 .057(4) Uiso calc PR .893(5) 1 H
H(6A) -.0178 .0725 .8653 .057(4) Uiso calc PR .893(5) 1 H
H(6B) .0827 .0210 .8908 .057(4) Uiso calc PR .893(5) 1 H
H(7A) .1872 .1892 1.0185 .057(4) Uiso calc PR .893(5) 1 H
H(7B) .0831 .1783 1.1095 .057(4) Uiso calc PR .893(5) 1 H
H(8A) .1136 .3449 1.0624 .057(4) Uiso calc PR .893(5) 1 H
H(8B) .0014 .2796 .9778 .057(4) Uiso calc PR .893(5) 1 H
H(91) -.4507 .2716 .6569 .081(4) Uiso calc R 1 1 H
H(92) -.4715 .3540 .5673 .081(4) Uiso calc R 1 1 H
H(93) -.3575 .3175 .5677 .081(4) Uiso calc R 1 1 H
H(101) -.2976 .0564 -.1331 .081(4) Uiso calc R 1 . H
H(102) -.4033 .0362 -.0466 .081(4) Uiso calc R 1 . H
H(103) -.3105 -.0311 -.0450 .081(4) Uiso calc R 1 . H
H(11A) -.4830 .1872 .1052 .042(4) Uiso calc PR .771(4) 1 H
H(12A) -.2884 .3088 .2796 .042(4) Uiso calc PR .771(4) 1 H
H(13A) -.2264 .3197 .0339 .042(4) Uiso calc PR .771(4) 1 H
H(13B) -.3347 .2511 -.0613 .042(4) Uiso calc PR .771(4) 1 H
H(14A) -.3171 .4601 .1596 .042(4) Uiso calc PR .771(4) 1 H
H(14B) -.3415 .4305 -.0284 .042(4) Uiso calc PR .771(4) 1 H
H(15A) -.5120 .3344 -.0169 .042(4) Uiso calc PR .771(4) 1 H
H(15B) -.5032 .4505 .0998 .042(4) Uiso calc PR .771(4) 1 H
H(16A) -.5734 .3272 .2338 .042(4) Uiso calc PR .771(4) 1 H
H(16B) -.4641 .3952 .3263 .042(4) Uiso calc PR .771(4) 1 H
H(3A) -.0369 .2301 .7418 .057(4) Uiso calc PR .107(5) 2 H
H(4A) .1882 .2486 .7455 .057(4) Uiso calc PR .107(5) 2 H
H(5A1) .1770 .0696 .6879 .057(4) Uiso calc PR .107(5) 2 H
H(5A2) .0505 .0520 .6754 .057(4) Uiso calc PR .107(5) 2 H
H(6A1) .1055 .0376 .9218 .057(4) Uiso calc PR .107(5) 2 H
H(6A2) .1886 .1432 .9649 .057(4) Uiso calc PR .107(5) 2 H
H(7A1) .0434 .1799 1.1137 .057(4) Uiso calc PR .107(5) 2 H
H(7A2) -.0387 .1278 .9597 .057(4) Uiso calc PR .107(5) 2 H
H(8A1) -.0230 .3093 1.0178 .057(4) Uiso calc PR .107(5) 2 H
H(8A2) .1034 .3235 1.0273 .057(4) Uiso calc PR .107(5) 2 H
H(11B) -.3204 .3361 .3427 .042(4) Uiso calc PR .229(4) 2 H
H(12B) -.4251 .1906 .0518 .042(4) Uiso calc PR .229(4) 2 H
H(13C) -.2343 .3339 .0624 .042(4) Uiso calc PR .229(4) 2 H
H(13D) -.3011 .2558 -.0948 .042(4) Uiso calc PR .229(4) 2 H
H(14C) -.4365 .3553 -.0666 .042(4) Uiso calc PR .229(4) 2 H
H(14D) -.3280 .4342 -.0463 .042(4) Uiso calc PR .229(4) 2 H
H(15C) -.4458 .5011 .1531 .042(4) Uiso calc PR .229(4) 2 H
H(15D) -.3329 .4963 .2312 .042(4) Uiso calc PR .229(4) 2 H
H(16C) -.5248 .3491 .2080 .042(4) Uiso calc PR .229(4) 2 H
H(16D) -.4646 .4281 .3701 .042(4) Uiso calc PR .229(4) 2 H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
S 0.125 0.123 'International Tables'
Cl 0.148 0.159 'International Tables'
Zn 0.284 1.430 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Zn(1) Cl(2) 122.63(4) yes
Cl(1) Zn(1) S(1) 116.85(6) yes
Cl(2) Zn(1) S(1) 112.77(6) yes
Cl(1) Zn(1) S(1A) 126.4(4) no
Cl(2) Zn(1) S(1A) 103.5(4) no
Cl(1) Zn(1) S(2) 105.42(4) yes
Cl(2) Zn(1) S(2) 103.11(4) yes
S(1) Zn(1) S(2) 88.11(5) yes
S(1A) Zn(1) S(2) 87.2(4) no
C(2) S(2) C(4) 106.0(2) yes
C(2) S(2) C(4A) 87.8(8) no
C(2) S(2) Zn(1) 103.42(15) yes
C(4) S(2) Zn(1) 101.05(12) yes
C(4A) S(2) Zn(1) 98.0(8) no
C(3) S(1) C(1) 105.1(2) yes
C(3) S(1) Zn(1) 101.94(14) yes
C(1) S(1) Zn(1) 99.93(14) yes
C(4) C(3) C(8) 110.1(4) no
C(4) C(3) S(1) 114.3(3) no
C(8) C(3) S(1) 110.6(3) no
C(5) C(4) C(3) 110.9(3) no
C(5) C(4) S(2) 111.0(3) no
C(3) C(4) S(2) 114.1(3) no
C(6) C(5) C(4) 111.0(3) no
C(7) C(6) C(5) 110.7(4) no
C(6) C(7) C(8) 111.1(4) no
C(7) C(8) C(3) 112.1(4) no
C(1) S(1A) C(3A) 90.2(13) no
C(1) S(1A) Zn(1) 111.4(10) no
C(3A) S(1A) Zn(1) 103.9(11) no
C(4A) C(3A) C(8A) 112.8(9) no
C(4A) C(3A) S(1A) 113.0(18) no
C(8A) C(3A) S(1A) 108.9(17) no
C(3A) C(4A) C(5A) 113.1(9) no
C(3A) C(4A) S(2) 109.9(16) no
C(5A) C(4A) S(2) 111.5(16) no
C(4A) C(5A) C(6A) 112.9(9) no
C(7A) C(6A) C(5A) 112.6(9) no
C(6A) C(7A) C(8A) 112.4(10) no
C(3A) C(8A) C(7A) 112.3(10) no
Cl(4) Zn(2) Cl(3) 119.52(4) yes
Cl(4) Zn(2) S(3) 111.72(6) yes
Cl(3) Zn(2) S(3) 109.86(6) yes
Cl(4) Zn(2) S(4) 112.47(4) yes
Cl(3) Zn(2) S(4) 108.51(4) yes
S(3) Zn(2) S(4) 91.12(6) yes
Cl(4) Zn(2) S(3A) 105.7(2) no
Cl(3) Zn(2) S(3A) 119.7(2) no
S(4) Zn(2) S(3A) 86.2(2) no
C(10) S(4) C(12) 108.3(2) yes
C(10) S(4) C(12A) 88.3(4) no
C(10) S(4) Zn(2) 102.72(13) yes
C(12) S(4) Zn(2) 97.88(14) yes
C(12A) S(4) Zn(2) 102.5(4) no
C(11) S(3) C(9) 105.1(2) yes
C(11) S(3) Zn(2) 100.0(2) yes
C(9) S(3) Zn(2) 102.5(2) yes
C(12) C(11) C(16) 111.4(4) no
C(12) C(11) S(3) 114.7(3) no
C(16) C(11) S(3) 110.0(3) no
C(13) C(12) C(11) 110.8(5) no
C(13) C(12) S(4) 109.5(4) no
C(11) C(12) S(4) 114.2(3) no
C(14) C(13) C(12) 111.6(5) no
C(15) C(14) C(13) 111.4(5) no
C(14) C(15) C(16) 110.4(4) no
C(15) C(16) C(11) 110.9(4) no
C(9) S(3A) C(11A) 98.1(5) no
C(9) S(3A) Zn(2) 107.0(5) no
C(11A) S(3A) Zn(2) 101.1(5) no
C(12A) C(11A) C(16A) 112.0(7) no
C(12A) C(11A) S(3A) 112.2(8) no
C(16A) C(11A) S(3A) 108.8(8) no
C(11A) C(12A) C(13A) 113.0(8) no
C(11A) C(12A) S(4) 108.4(8) no
C(13A) C(12A) S(4) 110.6(10) no
C(14A) C(13A) C(12A) 113.0(9) no
C(13A) C(14A) C(15A) 112.8(8) no
C(14A) C(15A) C(16A) 112.1(8) no
C(15A) C(16A) C(11A) 111.7(7) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) Cl(1) . 2.2010(10) yes
Zn(1) Cl(2) . 2.2060(10) yes
Zn(1) S(1) . 2.385(2) yes
Zn(1) S(1A) . 2.44(2) no
Zn(1) S(2) . 2.4750(10) yes
S(2) C(2) . 1.794(4) yes
S(2) C(4) . 1.807(3) yes
S(2) C(4A) . 1.96(2) no
C(1) S(1A) . 1.43(2) no
C(1) S(1) . 1.836(4) yes
S(1) C(3) . 1.823(4) yes
C(3) C(4) . 1.537(5) no
C(3) C(8) . 1.538(6) no
C(4) C(5) . 1.530(5) no
C(5) C(6) . 1.517(6) no
C(6) C(7) . 1.513(7) no
C(7) C(8) . 1.513(6) no
S(1A) C(3A) . 1.84(3) no
C(3A) C(4A) . 1.497(9) no
C(3A) C(8A) . 1.503(10) no
C(4A) C(5A) . 1.501(10) no
C(5A) C(6A) . 1.502(10) no
C(6A) C(7A) . 1.502(10) no
C(7A) C(8A) . 1.504(10) no
Zn(2) Cl(4) . 2.2000(10) yes
Zn(2) Cl(3) . 2.2100(10) yes
Zn(2) S(3) . 2.369(2) yes
Zn(2) S(4) . 2.4140(10) yes
Zn(2) S(3A) . 2.506(9) no
S(4) C(10) . 1.807(4) yes
S(4) C(12) . 1.810(4) yes
S(4) C(12A) . 1.952(12) no
C(9) S(3A) . 1.544(10) no
C(9) S(3) . 1.848(5) yes
S(3) C(11) . 1.834(4) yes
C(11) C(12) . 1.529(6) no
C(11) C(16) . 1.535(6) no
C(12) C(13) . 1.527(8) no
C(13) C(14) . 1.522(7) no
C(14) C(15) . 1.506(9) no
C(15) C(16) . 1.524(7) no
S(3A) C(11A) . 1.830(12) no
C(11A) C(12A) . 1.500(8) no
C(11A) C(16A) . 1.511(8) no
C(12A) C(13A) . 1.501(9) no
C(13A) C(14A) . 1.500(9) no
C(14A) C(15A) . 1.501(9) no
C(15A) C(16A) . 1.508(9) no
